114 lines
4.1 KiB
Python
114 lines
4.1 KiB
Python
from crystalpol.shared.system.molecule import Molecule
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from crystalpol.shared.system.crystal import Crystal
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from crystalpol.shared.system.atom import Atom
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from crystalpol.shared.config import Config
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from crystalpol.shared.utils.log import Log
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from io import StringIO
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import logging
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from unittest import TestCase, mock
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class TestLog(TestCase):
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def setUp(self):
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self.log_stream = StringIO()
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logging.basicConfig(
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stream=self.log_stream,
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format='%(message)s',
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level=logging.INFO
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)
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self.logger = logging.getLogger()
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def tearDown(self):
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logging.getLogger().removeHandler(
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logging.getLogger().handlers[0]
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)
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del self.logger
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del self.log_stream
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@mock.patch('crystalpol.shared.utils.log.sys')
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@mock.patch('crystalpol.shared.utils.log.weekday_date_time')
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def test_make_header(self, weekday_date_time_mock, sys_mock):
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weekday_date_time_mock.return_value = 'Test Day'
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sys_mock.version = 'Test Version'
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config = Config(
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mem=1,
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level="b3lyp/aug-cc-pVDZ",
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n_atoms=10
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)
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Log.make_header('test', config.to_dict(), logger=self.logger)
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expected_log_stream = [
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'##########################################################################################\n',
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'############## Welcome to CRYSTALPOL version test ##############\n',
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'##########################################################################################\n', '\n',
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'Your python version is Test Version\n', '\n',
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'Program started on Test Day\n', '\n',
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'------------------------------------------------------------------------------------------\n',
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' CRYSTALPOL variables being used in this run: \n',
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'------------------------------------------------------------------------------------------\n', '\n',
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'\tmem = 1\n',
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'\tlevel = b3lyp/aug-cc-pVDZ\n',
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'\tn_atoms = 10\n',
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'\tn_procs = 1\n',
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'\tpop = chelpg\n',
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'\tcomment = crystalpol\n',
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'\tcharge_tolerance = 0.02\n',
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'\tsimulation_dir = simfiles\n',
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'\tmult = [0, 1]\n',
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'------------------------------------------------------------------------------------------\n',
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' RUN Results: \n',
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'------------------------------------------------------------------------------------------\n', '\n'
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]
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self.log_stream.seek(0)
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self.assertEqual(self.log_stream.readlines(), expected_log_stream)
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def test_make_run(self):
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Log.make_run(1, 0.000000, [], self.create_crystal(), logger=self.logger)
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expected_log_stream = [
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'cycle: 1\n', '\n',
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'Max charge diff: 0.00000\n',
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'Charge Diff: []\n', '\n',
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'------------------------------------------------------------------------------------------\n',
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' S rx ry rz chg \n',
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'------------------------------------------------------------------------------------------\n',
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' H 0.000000 0.000000 0.000000 0.000000 \n', '\n',
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'------------------------------------------------------------------------------------------\n', '\n'
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]
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self.log_stream.seek(0)
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self.assertEqual(self.log_stream.readlines(), expected_log_stream)
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@staticmethod
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def create_crystal():
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crystal_structure = [
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['H ']
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]
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crystal = Crystal(crystal_structure)
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molecule = Molecule("TESTE")
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molecule.add_atom(
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Atom(
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na=1,
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rx=0.000000,
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ry=0.000000,
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rz=0.000000,
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chg=0.000000
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)
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)
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crystal.add_cell([molecule])
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crystal.add_cell([molecule])
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return crystal
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